The Journal of Chemical Physics

Journal: The Journal of Chemical Physics

Abbreviation

J. Chem. Phys.

Publisher

American Institute of Physics

ISSN

0021-9606
1089-7690

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Publications 1 - 10 of 570

PFI-ZEKE-photoelectron spectroscopy of N2O using narrow-band VUV laser radiation generated by four-wave mixing in Ar using a KBBF crystal
Herburger, Holger; Hollenstein, Urs; Agner, Josef A.; et al. (2019)
The Journal of Chemical Physics
Water and ice in contact with octadecyl-trichlorosilane functionalized surfaces
Mezger, Markus; Schoeder, Sebastian; Reichert, Harald; et al. (2008)
The Journal of Chemical Physics
Perturbation-facilitated detection of the first quintet-quintet band in C2
Bornhauser, Peter; Marquardt, Roberto; Gourlaouen, Christophe; et al. (2015)
The Journal of Chemical Physics
Optimization of highly excited matrix product states with an application to vibrational spectroscopy
Baiardi, Alberto; Stein, Christopher J.; Barone, Vincenzo; et al. (2019)
The Journal of Chemical Physics
Chemical potential calculations in non-homogeneous liquids
Perego, Claudio; Valsson, Omar; Parrinello, Michele (2018)
The Journal of Chemical Physics
Precision measurement of the rotational energy-level structure of the three-electron molecule He₂⁺
Semeria, Luca; Jansen, Paul; Merkt, Frédéric (2016)
The Journal of Chemical Physics
Preface: Special Topic on Supramolecular Self-Assembly at Surfaces
Bartels, Ludwig; Ernst, Karl-Heinz; Gao, Hong-Jun; et al. (2015)
The Journal of Chemical Physics
Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions
Hedegård, Erik D.; Heiden, Frank; Knecht, Stefan; et al. (2013)
The Journal of Chemical Physics
The NH and ND stretching fundamentals of (ND2H)-N-14
Snels, Marcel; Hollenstein, Hans; Quack, Martin (2003)
The Journal of Chemical Physics
Harnessing multi-mode optical structure for chemical reactivity
Ke, Yaling; Assan, Jakob (2025)
The Journal of Chemical Physics
The prospect of controlling chemical reactivity using frequency-tunable optical microcavities has materialized over the past decade, evolving into a fascinating yet challenging new field of polaritonic chemistry, a multidisciplinary domain at the intersection of quantum optics, chemical dynamics, and non-equilibrium many-body physics. While most theoretical efforts to date have focused on single-mode cavities, practical implementations in polaritonic chemistry typically involve planar optical cavities that support a series of equally spaced photon modes, determined by the cavity geometry. In this work, we present a numerically exact, fully quantum-mechanical study of chemical reactions in few-mode cavities, revealing two key scenarios by which multi-mode effects can enhance cavity-modified reactivity. The first scenario emerges when the free spectral range is comparable to the single-mode Rabi splitting. In such cases, hybridization between a rate-decisive molecular vibration and a central resonant cavity mode reshapes the resonance landscape, enabling additional reaction pathways mediated by adjacent cavity modes. The second scenario exploits the intrinsic anharmonicity of molecular vibrations, which gives rise to multiple dipole-allowed transitions with distinct energies. Under multi-mode strong coupling, where different cavity modes individually resonate with these distinct transitions, multi-photon processes involving sequential absorption across multiple modes become accessible. This leads to a nontrivial and non-additive rate enhancement via a cascade-like vibrational ladder climbing process. Together, these findings offer new strategies for tailoring chemical reactivity by harnessing the structural richness of multi-mode structure, offering valuable insights for optimal experimental designs in polaritonic catalysis.

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